Application of Causality Modelling for Prediction of Molecular Properties for Textile Dyes Degradation by LPMO

Iva Rezić*, Daniel Kracher, Damir Oros, Sven Mujadžić, Magdalena Anđelini, Želimir Kurtanjek, Roland Ludwig, Tonči Rezić*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The textile industry is one of the largest water-polluting industries in the world. Due to an increased application of chromophores and a more frequent presence in wastewaters, the need for an ecologically favorable dye degradation process emerged. To predict the decolorization rate of textile dyes with Lytic polysaccharide monooxygenase (LPMO), we developed, validated, and utilized the molecular descriptor structural causality model (SCM) based on the decision tree algorithm (DTM). Combining mathematical models and theories with decolorization experiments, we have elucidated the most important molecular properties of the dyes and confirm the accuracy of SCM model results. Besides the potential utilization of the developed model in the treatment of textile dye-containing wastewater, the model is a good base for the prediction of the molecular properties of the molecule. This is important for selecting chromophores as the reagents in determining LPMO activities. Dyes with azo- or triarylmethane groups are good candidates for colorimetric LPMO assays and the determination of LPMO activity. An adequate methodology for the LPMO activity determination is an important step in the characterization of LPMO properties. Therefore, the SCM/DTM model validated with the 59 dyes molecules is a powerful tool in the selection of adequate chromophores as reagents in the LPMO activity determination and it could reduce experimentation in the screening experiments.

Original languageEnglish
Article number6390
JournalMolecules
Volume27
Issue number19
DOIs
Publication statusPublished - Oct 2022

Keywords

  • causality model
  • degradation
  • lytic polysaccharide monooxygenase
  • textile dyes

ASJC Scopus subject areas

  • Drug Discovery
  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Physical and Theoretical Chemistry
  • Pharmaceutical Science
  • Organic Chemistry

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